Molecule

ID:59982

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₄
Molecular Mass
231.20416
Exact Mass
231.05315777
Charge
0
InChI
InChI=1S/C12H9NO4/c14-11(15)8-3-4-9(12(16)17)10(7-8)13-5-1-2-6-13/h1-7H,(H,14,15)(H,16,17)
InChIKey
LXZZEAZJBAQLLB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)n1cccc1)C(=O)O
Isomeric Smiles
c1(c(n2cccc2)cc(C(=O)O)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0377176
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.0203967
LogD (pH = 7.4)
-4.9764905
Log P
1.5936
Molar Refractivity
70.3228
Polarizability
22.995703
Polar Surface Area
79.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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